3-(Nonafluoropentadecyl)catechol
Basic information
- CAS
131545-71-6- Standard SMILES
Oc1cccc(CCCCCCCCCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c1O- InChIKey
VOSLQIFOYWLTEL-UHFFFAOYSA-N- Molecular formula
- C21H27F9O2
- Average molar mass
- 482.4 g/mol
- Monoisotopic mass
- 482.18673356
Overview
RN & structure given in first source
Names & identifiers
- Preferred name
- 3-(Nonafluoropentadecyl)catechol
- IUPAC
- 3-(12,12,13,13,14,14,15,15,15-nonafluoropentadecyl)benzene-1,2-diol
- English name
- 3-(nonafluoropentadecyl)catechol
- Molecular formula
- C21H27F9O2
- Molecular weight
- 482.42
Names & synonyms
3-(Nonafluoropentadecyl)catechol131545-71-63-NfpcRefChem:9110893-(12,12,13,13,14,14,15,15,15-nonafluoropentadecyl)benzene-1,2-diolCHEMBL8062DTXSID60895974VOSLQIFOYWLTEL-UHFFFAOYSA-NNS001110811,2-Benzenediol, 3-(12,12,13,13,14,14,15,15,15-nonafluoropentadecyl)-
Database identifiers
- CAS
131545-71-6- PubChem CID
- 125481
- DTXSID
DTXSID60895974- ChEMBL
CHEMBL8062- Nikkaji
- J379.015K
Properties
Computed structural properties
- XLogP
- 9.6
- Topological polar surface area
- 40.5 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 11
- Rotatable bonds
- 14
- Heavy atoms
- 32
- Formal charge
- 0
- Complexity
- 538
Experimental & physicochemical properties
PFAS
PFAS -> OECD Category
PFAS -> Other/unspecified
Endocrine DisruptorsPotential endocrine disrupting compound
Physicochemical properties
- Boiling point
- 425.397 · 425.397±40.00 °C(Press: 760.00 Torr)(predicted)
- Density
- 1.26 · 1.260±0.06 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
- pka
- 9.895 · 9.895±0.10(predicted)
- EPA Substance Registry System
- 3 · 3-(12,12,13,13,14,14,15,15,15-Nonafluoropentadecyl)benzene-1,2-diol (131545-71-6)
Chemistry & industry
Uses & manufacturing
Use ClassificationPFAS (per- and polyfluoroalkyl substances) -> OECD Category
Suppliers
Loading…
Open inquiries
Loading…
Related reactions
0 records
No reaction records under the current filter.
Compound notes
Loading…